CID 10038065

5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline

Structural Information

Molecular Formula
C9H9BrN2O2
SMILES
C1CNCC2=C(C=CC(=C21)Br)[N+](=O)[O-]
InChI
InChI=1S/C9H9BrN2O2/c10-8-1-2-9(12(13)14)7-5-11-4-3-6(7)8/h1-2,11H,3-5H2
InChIKey
WCDWDZBUTSPUKU-UHFFFAOYSA-N
Compound name
5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

255.98474 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.99202 147.3
[M+Na]+ 278.97396 156.9
[M-H]- 254.97746 151.6
[M+NH4]+ 274.01856 166.2
[M+K]+ 294.94790 141.5
[M+H-H2O]+ 238.98200 151.1
[M+HCOO]- 300.98294 164.9
[M+CH3COO]- 314.99859 183.5
[M+Na-2H]- 276.95941 156.5
[M]+ 255.98419 161.1
[M]- 255.98529 161.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe